GENERAL INFO

Title: 000227292
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143329
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H18O3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -578.705615079 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3167 1.7925 1.8290 2.8795

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3121 -71.7821 -78.2800 -6.3621 -4.9289 -2.9908

JOB |

Energies

Energy Value Units
SCF Done: -578.705616328 Eh
Zero-point correction 0.258812 Eh
Thermal correction to Energy 0.273707 Eh
Thermal correction to Enthalpy 0.274652 Eh
Thermal correction to Gibbs Free Energy 0.215720 Eh
Sum of electronic and zero-point Energies -578.446804 Eh
Sum of electronic and thermal Energies -578.431909 Eh
Sum of electronic and thermal Enthalpies -578.430965 Eh
Sum of electronic and thermal Free Energies -578.489897 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3016 1.8069 -1.8255 2.8795

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3752 -71.8422 -78.3171 6.4968 -4.9992 3.0777

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